wannierberri 0.4.0

Advanced tool for Wannier interpolation

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a.k.a. Wannier19 __ ___
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June 4th 2020

Tutorial at Electronic Structure Workshop

https://physics.ucmerced.edu/electronic-structure-workshop

Please register by May 22

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User manual under construction may be viewd here: https://www.overleaf.com/read/kbxxtfbnjvxx

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This code is intended for highly-efficient wannier interpolation. Being initially an analog of postw90.x part of Wannier90 code, it has extended functional and improved performance.

Some parts of the code are an adapted translation of Wannier90 Fortran code: http://www.wannier.org/ https://github.com/wannier-developers/wannier90

The code is distributed under the terms of GNU GENERAL PUBLIC LICENSE Version 2, the same as Wannier90

For example, Wannier-Berri calculates Anomalous Hall conductivity very fast (much faster then wannier90) with high precision over an ultradense k-grid. This is achieved due to :

1. Using Fast Fourier Transform
2. account of symmetries, to reduce integration to irreducible part of the Brillouin zone
3. recursive refinement algorithm
4. optimizing the implementation of scan of Fermi level and 'use_ws_distance' parameter (see wannier90 documentation for details)

Implemented features:

-Anomalous Hall conductivity -Orbital magnetization (modern theory) -Ohmic conductivity -Berry curvature dipole -gyrotropic magnetoelectric effect -Hall effect -Low-Field Hall effect

Object oriented structure also makes it potentially easier to implement further features.

The usage of the code is demonstrated by "tutorial/example.py". That will produce AHC and tabulate the berry curvature and velocity of bcc iron.

The user manual is under construction, and can be viewed as a work in progress at https://www.overleaf.com/read/kbxxtfbnjvxx

Calculations may also be performed for any tight-binding model, for which a "_tb.dat" file was generated in watever way.

WannierBerri can be run in parallel by means of multiprocessing module

installation is possible by pip

pip3 install wannierberri

The project started on June, 25th 2019. Any interest from the community will be motivating for developing.

Stepan Tsirkin, University of Zurich [e-mail]